5-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione

• ChemBase编号: 530771
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C19H24N4O4/c1-3-8-23-18(26)15(20-19(23)27)11-16(24)21-9-10-22(17(25)12-21)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,20,27)
• InChIKey: PDKDZCMFZWOVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione
• 别名: 5-{2-[4-(4-methylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-3-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.443794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33839503
• LogD (pH = 7.4): 0.3383567
• Log P: 0.3383955
• 摩尔折射率: 97.9103 cm^3
• 极化性: 37.6235 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.49
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5